tert-butyl spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-carboxylate

C17H23NO2S — CID 19366916

IUPACtert-butyl spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CSc1ccccc12
InChIInChI=1S/C17H23NO2S/c1-16(2,3)20-15(19)18-10-8-17(9-11-18)12-21-14-7-5-4-6-13(14)17/h4-7H,8-12H2,1-3H3
InChIKeyXRHIGBDVKWPUIT-UHFFFAOYSA-N
MW305.44 g/mol
LogP4.06
Rot. Bonds

About tert-butyl spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-carboxylate

tert-butyl spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-carboxylate (PubChem CID 19366916) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is tert-butyl spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-carboxylate
PubChem CID19366916
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Nametert-butyl spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CSc1ccccc12
InChIInChI=1S/C17H23NO2S/c1-16(2,3)20-15(19)18-10-8-17(9-11-18)12-21-14-7-5-4-6-13(14)17/h4-7H,8-12H2,1-3H3
InChIKeyXRHIGBDVKWPUIT-UHFFFAOYSA-N
XLogP4.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-carboxylate (CID 19366916) is tert-butyl spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CSc1ccccc12.
What is the InChIKey of tert-butyl spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-carboxylate?
The InChIKey is XRHIGBDVKWPUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-16(2,3)20-15(19)18-10-8-17(9-11-18)12-21-14-7-5-4-6-13(14)17/h4-7H,8-12H2,1-3H3.
What are the key properties of tert-butyl spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-carboxylate?
tert-butyl spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-carboxylate has a molecular weight of 305.44 g/mol, XLogP of 4.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 19366916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).